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{
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"results": [
{
"id": "mp-1235701",
"created_at": "2022-09-04T14:42:12.368915Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n5.883192 -0.390699 -1.622576\n-2.177308 6.947672 0.053972\n0.427735 0.225210 5.730587\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.099455 0.642324 0.592353 Li\n0.189031 0.671047 0.116001 Al\n0.805338 0.325516 0.831884 Al\n0.255693 0.400443 0.888591 H\n0.761940 0.502117 0.185901 H\n0.254421 0.971451 0.872553 H\n0.755014 0.104281 0.169990 H\n0.734551 0.832105 0.802914 Pb\n0.253167 0.193510 0.369733 Pb\n0.147307 0.473726 0.876115 O\n0.845170 0.535719 0.053377 O\n0.134563 0.838850 0.869725 O\n0.863736 0.138409 0.058335 O\n0.165650 0.831860 0.343985 F\n0.786449 0.148832 0.602291 F\n0.228091 0.522166 0.373307 F\n0.769079 0.495994 0.591479 F\n0.506735 0.778756 0.142727 F\n0.486276 0.222527 0.821239 F\n",
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"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.79921635,
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"updated_at": "2021-11-28T01:35:39.663000Z",
"spacegroup": 1
},
{
"id": "mp-1236388",
"created_at": "2022-09-04T14:39:21.957747Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n7.676855 -0.147310 -2.482415\n-2.516948 6.764619 0.015866\n-0.560955 -0.086411 4.790047\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.445818 0.968138 0.903619 Li\n0.165298 0.681275 0.189295 Al\n0.830375 0.314083 0.805349 Al\n0.155657 0.490276 0.739376 H\n0.843120 0.505083 0.258787 H\n0.101433 0.858714 0.731355 H\n0.883384 0.134757 0.261254 H\n0.737777 0.788487 0.732298 Pb\n0.259091 0.221999 0.253489 Pb\n0.100673 0.466779 0.891339 O\n0.899765 0.530324 0.108452 O\n0.077631 0.860214 0.915905 O\n0.918332 0.138221 0.086143 O\n0.215571 0.865699 0.503212 F\n0.794681 0.129976 0.511699 F\n0.271329 0.544417 0.499774 F\n0.733541 0.456936 0.499525 F\n0.406913 0.810040 0.197471 F\n0.586694 0.188287 0.786660 F\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.0801593210129431,
"volume": 237.02795582477705,
"volume_molar": 7.5127142843782595,
"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.96391654999998,
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"updated_at": "2021-11-28T01:34:30.385000Z",
"spacegroup": 1
},
{
"id": "mp-1236334",
"created_at": "2022-09-04T14:47:14.476458Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n7.210374 -0.298297 -1.503589\n-2.657985 6.850889 -0.443792\n0.290409 -0.185670 4.943535\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.000000 0.500000 Li\n0.168297 0.683831 0.155237 Al\n0.831703 0.316169 0.844763 Al\n0.159418 0.494961 0.680118 H\n0.840582 0.505039 0.319882 H\n0.125590 0.845860 0.750649 H\n0.874410 0.154140 0.249351 H\n0.741160 0.769045 0.902933 Pb\n0.258840 0.230955 0.097067 Pb\n0.110596 0.469359 0.854148 O\n0.889404 0.530641 0.145852 O\n0.091794 0.852465 0.937359 O\n0.908206 0.147535 0.062641 O\n0.209675 0.871584 0.461552 F\n0.790325 0.128416 0.538449 F\n0.244490 0.537286 0.393128 F\n0.755510 0.462714 0.606872 F\n0.430169 0.817992 0.143667 F\n0.569831 0.182008 0.856333 F\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Al-F-H-Li-O-Pb",
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"density_atomic": 0.07852137760245168,
"volume": 241.97232117087518,
"volume_molar": 7.669428305868096,
"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.87682291,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.869000Z",
"spacegroup": 2
},
{
"id": "mp-1235551",
"created_at": "2022-09-04T14:43:49.925661Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n6.723540 -0.062369 -2.174367\n-2.145431 7.201929 -0.220049\n-0.240462 -0.170456 4.958898\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.568953 0.314778 0.201598 Li\n0.211033 0.656742 0.179504 Al\n0.830420 0.343500 0.811899 Al\n0.172650 0.471876 0.713346 H\n0.875742 0.547073 0.290930 H\n0.177081 0.864402 0.801261 H\n0.809276 0.139848 0.173518 H\n0.722085 0.790549 0.771659 Pb\n0.215854 0.128498 0.349837 Pb\n0.114415 0.456107 0.867179 O\n0.911825 0.555243 0.117705 O\n0.116757 0.840233 0.951377 O\n0.870943 0.146332 0.023087 O\n0.285145 0.827934 0.508712 F\n0.736820 0.180296 0.470702 F\n0.279728 0.497054 0.447763 F\n0.741699 0.504251 0.533393 F\n0.483829 0.735585 0.194375 F\n0.563247 0.286739 0.829655 F\n",
"nsites": 19,
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"elements": [
"Li",
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"H",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-H-Li-O-Pb",
"density": 4.6518127546266745,
"density_atomic": 0.08097432456688745,
"volume": 234.64227829780015,
"volume_molar": 7.437099095560241,
"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -107.3442051,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:14.114000Z",
"spacegroup": 1
},
{
"id": "mp-1236332",
"created_at": "2022-09-04T14:43:54.459608Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n6.190496 -0.256954 -1.693818\n-2.244383 7.241191 -0.357801\n0.180375 -0.152914 5.079898\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.500000 0.000000 Li\n0.191942 0.656315 0.174529 Al\n0.808058 0.343685 0.825471 Al\n0.159496 0.490580 0.692114 H\n0.840504 0.509420 0.307886 H\n0.228501 0.865957 0.838192 H\n0.771499 0.134043 0.161808 H\n0.783230 0.870407 0.659744 Pb\n0.216770 0.129593 0.340256 Pb\n0.125775 0.459076 0.866091 O\n0.874225 0.540924 0.133909 O\n0.140665 0.847794 0.974951 O\n0.859335 0.152206 0.025049 O\n0.269409 0.827966 0.489904 F\n0.730591 0.172034 0.510097 F\n0.254967 0.493059 0.406759 F\n0.745033 0.506941 0.593241 F\n0.492169 0.729440 0.157969 F\n0.507831 0.270560 0.842031 F\n",
"nsites": 19,
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"elements": [
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],
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"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "LiAl2H4Pb2(O2F3)2",
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"energy": -107.91049469,
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"updated_at": "2021-11-28T01:36:25.044000Z",
"spacegroup": 2
},
{
"id": "mp-1196128",
"created_at": "2022-09-04T14:41:46.627284Z",
"structure_string": "Li1 Al1 H8 C16 O8 F36\n1.0\n-6.749883 6.749883 4.691083\n6.749883 -6.749883 4.691083\n6.749883 6.749883 -4.691083\nLi Al H C O F\n1 1 8 16 8 36\ndirect\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.688928 0.966499 0.475156 H\n0.491343 0.213772 0.524844 H\n0.786228 0.311072 0.277571 H\n0.033501 0.508657 0.722429 H\n0.583732 0.941856 0.333363 H\n0.608492 0.250369 0.666637 H\n0.749631 0.416268 0.358124 H\n0.058144 0.391508 0.641876 H\n0.115235 0.005898 0.764823 C\n0.241075 0.350412 0.235177 C\n0.649588 0.884765 0.890663 C\n0.994102 0.758925 0.109337 C\n0.317351 0.130998 0.852874 C\n0.278124 0.464477 0.147126 C\n0.535523 0.682649 0.813647 C\n0.869002 0.721876 0.186353 C\n0.085511 0.066160 0.645717 C\n0.420443 0.439794 0.354283 C\n0.560206 0.914489 0.980649 C\n0.933840 0.579557 0.019351 C\n0.037991 0.814464 0.692529 C\n0.121935 0.345463 0.307471 C\n0.654537 0.962009 0.776472 C\n0.185536 0.878065 0.223528 C\n0.035181 0.013672 0.846565 O\n0.167107 0.188616 0.153435 O\n0.811384 0.964819 0.978491 O\n0.986328 0.832893 0.021509 O\n0.680605 0.028733 0.423303 O\n0.605430 0.257302 0.576697 O\n0.742698 0.319395 0.348128 O\n0.971267 0.394570 0.651872 O\n0.396986 0.097505 0.785223 F\n0.312282 0.611763 0.214777 F\n0.388237 0.603014 0.700519 F\n0.902495 0.687718 0.299481 F\n0.347740 0.115771 0.976157 F\n0.139614 0.371583 0.023843 F\n0.628417 0.652260 0.768031 F\n0.884229 0.860386 0.231969 F\n0.395530 0.298154 0.881808 F\n0.416346 0.513722 0.118192 F\n0.486278 0.604470 0.902624 F\n0.701846 0.583654 0.097376 F\n0.196929 0.107780 0.581807 F\n0.525972 0.615121 0.418193 F\n0.384879 0.803071 0.910851 F\n0.892220 0.474028 0.089149 F\n0.106847 0.207518 0.699804 F\n0.507714 0.407043 0.300196 F\n0.592957 0.893153 0.100671 F\n0.792482 0.492286 0.899329 F\n0.921299 0.939349 0.544805 F\n0.394544 0.376494 0.455195 F\n0.623506 0.078701 0.018049 F\n0.060651 0.605456 0.981951 F\n0.081317 0.791743 0.583403 F\n0.208339 0.497914 0.416597 F\n0.502086 0.918683 0.710426 F\n0.208257 0.791661 0.289574 F\n0.862941 0.697879 0.644047 F\n0.053832 0.218894 0.355953 F\n0.781106 0.137059 0.834938 F\n0.302121 0.946168 0.165062 F\n0.097575 0.772988 0.786627 F\n0.986360 0.310947 0.213373 F\n0.689053 0.902425 0.675413 F\n0.227012 0.013640 0.324587 F\n",
"nsites": 70,
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"elements": [
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"C",
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],
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"density": 2.0318639010346367,
"density_atomic": 0.08187898335732635,
"volume": 854.9202387444708,
"volume_molar": 7.354928594702868,
"formula_full": "Li1 Al1 H8 C16 O8 F36",
"formula_reduced": "LiAlH8C16(O2F9)4",
"formula_anonymous": "ABC8D8E16F36",
"energy": -412.95888367,
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"updated_at": "2021-11-28T01:35:24.764000Z",
"spacegroup": 82
},
{
"id": "mp-1222936",
"created_at": "2022-09-04T14:45:20.168828Z",
"structure_string": "Li4 Al2 Ga2 Si4 H8 O20\n1.0\n0.000000 0.000000 -5.052861\n0.004339 -8.318503 0.000000\n-10.604594 0.005244 0.000000\nLi Al Ga Si H O\n4 2 2 4 8 20\ndirect\n0.243040 0.686539 0.186187 Li\n0.743040 0.313461 0.813813 Li\n0.740797 0.179328 0.311570 Li\n0.240797 0.820672 0.688430 Li\n0.247874 0.080808 0.156088 Al\n0.747874 0.919192 0.843912 Al\n0.745439 0.581751 0.344864 Ga\n0.245439 0.418249 0.655136 Ga\n0.748807 0.875107 0.142871 Si\n0.248807 0.124893 0.857129 Si\n0.247857 0.369926 0.353612 Si\n0.747857 0.630074 0.646388 Si\n0.655643 0.330237 0.037935 H\n0.155643 0.669763 0.962065 H\n0.154048 0.830237 0.464642 H\n0.654048 0.169763 0.535358 H\n0.884377 0.460464 0.018763 H\n0.384377 0.539536 0.981237 H\n0.384803 0.960824 0.481557 H\n0.884803 0.039176 0.518443 H\n0.220338 0.584760 0.017383 O\n0.720338 0.415240 0.982617 O\n0.720310 0.082837 0.481912 O\n0.220310 0.917163 0.518088 O\n0.867374 0.722453 0.223418 O\n0.367374 0.277547 0.776582 O\n0.364266 0.220052 0.269454 O\n0.864266 0.779948 0.730546 O\n0.391402 0.540667 0.311724 O\n0.891402 0.459333 0.688276 O\n0.909503 0.039184 0.186311 O\n0.409503 0.960816 0.813689 O\n0.817635 0.670619 0.499207 O\n0.317635 0.329381 0.500793 O\n0.304763 0.160000 0.005771 O\n0.804763 0.840000 0.994229 O\n0.929170 0.388245 0.324023 O\n0.429170 0.611755 0.675977 O\n0.432554 0.899251 0.175586 O\n0.932554 0.100749 0.824414 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Li4 Al2 Ga2 Si4 H8 O20",
"formula_reduced": "Li2AlGaSi2(H2O5)2",
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"energy": -267.75323101,
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},
{
"id": "mp-1195533",
"created_at": "2022-09-04T14:45:10.966820Z",
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},
{
"id": "mp-1223691",
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"structure_string": "La3 Zn1 Cu1 Rh2 Pb1 O12\n1.0\n5.592856 0.000000 0.000000\n-0.063883 5.743900 0.000000\n-0.036983 -0.072996 7.939814\nLa Zn Cu Rh Pb O\n3 1 1 2 1 12\ndirect\n0.513145 0.051977 0.249206 La\n0.013660 0.445686 0.749854 La\n0.489832 0.944128 0.750915 La\n0.002955 0.997611 0.499024 Zn\n0.498363 0.504416 0.002846 Cu\n0.498547 0.501304 0.498937 Rh\n0.002024 0.003937 0.001327 Rh\n0.991030 0.554088 0.253165 Pb\n0.085108 0.954001 0.243970 O\n0.394538 0.470488 0.256158 O\n0.908094 0.033017 0.751350 O\n0.595527 0.523450 0.747113 O\n0.809574 0.296799 0.055760 O\n0.687737 0.797226 0.454365 O\n0.204740 0.693194 0.547338 O\n0.301926 0.201687 0.953928 O\n0.194528 0.714429 0.947436 O\n0.308883 0.200575 0.546810 O\n0.796532 0.310170 0.446129 O\n0.703259 0.801815 0.044368 O\n",
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{
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{
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{
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"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n6.007011 0.476881 0.030747\n0.454387 7.237553 -0.105322\n0.089793 -0.083806 7.364070\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.521122 0.370438 0.781206 La\n0.002503 0.117382 0.229395 La\n0.785230 0.723374 0.258618 Mg\n0.012808 0.461650 0.514124 Co\n0.554733 0.914865 0.953281 Co\n0.992250 0.502654 0.982160 Sb\n0.514340 0.024514 0.480664 Sb\n0.358113 0.558817 0.295061 Pb\n0.997426 0.927240 0.710262 Pb\n0.640045 0.985476 0.216548 O\n0.124975 0.548915 0.740896 O\n0.448637 0.057952 0.753206 O\n0.897516 0.448283 0.266049 O\n0.237382 0.909439 0.433259 O\n0.675136 0.637336 0.974300 O\n0.782021 0.166655 0.524132 O\n0.287884 0.360169 0.046978 O\n0.321626 0.270633 0.453524 O\n0.872802 0.265297 0.929676 O\n0.722326 0.784990 0.520814 O\n0.072553 0.734756 0.110846 O\n",
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}